Firefly and PC GAMESS-related discussion club

Dear All,Somebody please elaborate on the use of state tracking feature in TDDFT calcs. I just know how to turn it on. But exactly how does it help me in bring the excited states in correct order? Please help. I really need to learn this.

Kind Regards,

On Fri Oct 17 '14 7:58am, Siddheshwar Chopra wrote-------------------------------------------------->Dear Users,>I need your help regarding the state flipping in TDDFT calculations. I switch on the state tracing feature in S1 optimization. As far as I have read there is possibility of excited states getting mixed up or flipped. But I really don't know how to figure out this state flipping and determine the correct order of states. Somebody please help me in understanding this.>OR Do I just check each energy level's TOTAL energy and figure out the order? Is it correct?>I would be grateful if anyone could explain right from the UV till emission calculations.